50746461 -OEChem-05052422443D 57 60 0 1 0 0 0 0 0999 V2000 1.1048 -0.2436 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 -0.2545 -2.7676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 -4.4661 0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 1.6759 -1.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 1.5548 0.8814 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 0.4773 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -2.1263 0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.7419 -2.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2573 2.7000 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 0.6310 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 2.6193 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 0.6069 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 1.7906 -3.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 0.5241 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -0.5256 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 3.7878 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 3.6226 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -1.8363 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 4.7807 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -0.4952 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 4.6993 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -0.2594 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 -0.4030 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -2.8809 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 -1.3040 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -1.5561 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -2.6148 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -1.3717 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 0.7222 2.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -2.5249 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -2.4327 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -3.3760 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 -3.2633 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 2.6045 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 0.8567 -3.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 2.5889 -3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 2.0016 -4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 3.9339 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 3.5657 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 1.2244 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 5.6173 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 5.4698 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 0.7563 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 -3.9214 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 -1.0970 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 -1.7053 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -1.3326 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 -3.4273 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 -1.3157 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 0.6436 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 1.6835 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.7193 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -3.3527 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -3.1874 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 -4.1876 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -2.4343 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -3.1041 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 32 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 32 1 0 0 0 0 7 47 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 50746461 > 1 > 1 27 51 43 93 94 37 10 63 82 54 64 44 91 79 95 57 90 58 13 28 34 39 72 83 15 75 25 71 84 12 59 73 31 47 53 4 65 76 46 29 20 56 9 48 68 23 14 26 81 22 6 50 38 45 11 69 33 3 67 60 16 61 85 55 30 62 36 78 87 40 70 17 41 74 18 21 92 7 89 2 80 86 66 42 8 77 88 32 35 52 19 49 24 5 > 46 1 -0.57 10 0.63 11 0.18 12 0.36 14 0.57 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 0.06 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.63 53 0.15 54 0.15 6 -0.55 7 -0.55 8 0.36 9 0.12 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 15 18 22 24 25 27 rings 6 20 23 26 28 30 31 rings 6 4 5 9 10 11 12 rings 6 9 11 16 17 19 21 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 0306545D00000001 > 120.7001 > 50.777 > 10675989 125 16244311460951043236 10794284 68 17843997843084289648 11552529 35 18121781625804434490 12104220 1 18342459206395605874 12156800 1 16466203979592896703 12677640 9 18412833461253349947 12786520 15 17983049741264255107 12788726 201 18340784645727693566 13103583 49 18201734920125790825 13135754 10 17910133316700798430 13402501 40 18186518808663811635 13533116 47 18122912186236421235 13583140 156 18270959180601162613 150020 26 17825691085834074939 15324884 4 17752739567430946405 19315092 285 17985830569664078627 20775530 9 18187083940565783411 21133410 38 17334499796938638799 21756936 100 16330477528224408105 23559900 14 18041555970832976709 3737641 26 18267031552851706486 392239 28 18339918230507094418 463206 1 18335712658328597179 469060 322 15868052164717006019 484985 159 17975412412837088402 50150288 127 17412743904506908640 5309563 4 18411978061737913779 550186 83 16610622808887497273 57527358 35 14689468394253590632 86090 222 17823417282903114499 > 641.59 8.42 6.24 2.26 1.05 3.89 1.63 -9.85 -2.63 -2.06 -3.31 1.69 1.77 0.69 > 1403.17 > 344.4 > 2 5 10 $$$$